Crystallography Open Database

Information card for entry 8106326

Preview

Coordinates	8106326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H33 N O12
Calculated formula	C35 H33 N O12
SMILES	O1C(=CC(=O)c2c(O)cc([O-])cc12)c1ccc(O)cc1.O(C)c1c(OC)c2c(cc1)cc1[n+](c2)CCc2c1cc1OCOc1c2.O.O.O
Title of publication	Crystal structure of 9,10-dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate trihydrate, C35H33NO12
Authors of publication	Yanjie, Zhang; Benyong, Lou; Yali, Huang; Xiaodong, Huang; Huazhong, Wu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	5
Pages of publication	865 - 867
a	7.595 ± 0.004 Å
b	19.478 ± 0.009 Å
c	20.91 ± 0.011 Å
α	90°
β	99.124 ± 0.01°
γ	90°
Cell volume	3054 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0965
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1628
Weighted residual factors for all reflections included in the refinement	0.1793
Goodness-of-fit parameter for all reflections included in the refinement	1.156
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279702 (current)	2022-12-05	cif/ Adding structures of 8106326 via cif-deposit CGI script.	8106326.cif